Information card for entry 7040638

Structure parameters

• Formula: C51 H74 O Th
• Calculated formula: C51 H74 O Th
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Th]167892345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(=C(C(C)(C)O9)c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Intrinsic reactivity of a uranium metallacyclopropene toward unsaturated organic molecules.
• Authors of publication: Zhang, Lei; Fang, Bo; Hou, Guohua; Ai, Lin; Ding, Wanjian; Walter, Marc D.; Zi, Guofu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 16441 - 16452
• a: 10.578 ± 0.008 Å
• b: 11.855 ± 0.008 Å
• c: 20.884 ± 0.015 Å
• α: 77.729 ± 0.012°
• β: 82.302 ± 0.013°
• γ: 68.237 ± 0.011°
• Cell volume: 2372 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2237
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No